5-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[(E)-2-(2-chlorophenyl)ethenyl]-1,3-oxazole-4-carbonitrile

C23H18Cl2N4O2 — CID 16647355

IUPAC5-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[(E)-2-(2-chlorophenyl)ethenyl]-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(/C=C/c2ccccc2Cl)oc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H18Cl2N4O2/c24-18-8-5-17(6-9-18)22(30)28-11-13-29(14-12-28)23-20(15-26)27-21(31-23)10-7-16-3-1-2-4-19(16)25/h1-10H,11-14H2/b10-7+
InChIKeyDPLFAOIWAVEUAS-JXMROGBWSA-N
MW453.33 g/mol
LogP4.99
Rot. Bonds4

About 5-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[(E)-2-(2-chlorophenyl)ethenyl]-1,3-oxazole-4-carbonitrile

5-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[(E)-2-(2-chlorophenyl)ethenyl]-1,3-oxazole-4-carbonitrile (PubChem CID 16647355) has the molecular formula C23H18Cl2N4O2 and a molecular weight of 453.33 g/mol. Its IUPAC name is 5-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[(E)-2-(2-chlorophenyl)ethenyl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[(E)-2-(2-chlorophenyl)ethenyl]-1,3-oxazole-4-carbonitrile
PubChem CID16647355
Molecular FormulaC23H18Cl2N4O2
Molecular Weight453.33 g/mol
Exact Mass452.08
IUPAC Name5-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[(E)-2-(2-chlorophenyl)ethenyl]-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(/C=C/c2ccccc2Cl)oc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H18Cl2N4O2/c24-18-8-5-17(6-9-18)22(30)28-11-13-29(14-12-28)23-20(15-26)27-21(31-23)10-7-16-3-1-2-4-19(16)25/h1-10H,11-14H2/b10-7+
InChIKeyDPLFAOIWAVEUAS-JXMROGBWSA-N
XLogP4.99
TPSA73.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.33
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[(E)-2-(2-chlorophenyl)ethenyl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[(E)-2-(2-chlorophenyl)ethenyl]-1,3-oxazole-4-carbonitrile (CID 16647355) is 5-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[(E)-2-(2-chlorophenyl)ethenyl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[(E)-2-(2-chlorophenyl)ethenyl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[(E)-2-(2-chlorophenyl)ethenyl]-1,3-oxazole-4-carbonitrile is N#Cc1nc(/C=C/c2ccccc2Cl)oc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 5-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[(E)-2-(2-chlorophenyl)ethenyl]-1,3-oxazole-4-carbonitrile?
The InChIKey is DPLFAOIWAVEUAS-JXMROGBWSA-N. The full InChI is InChI=1S/C23H18Cl2N4O2/c24-18-8-5-17(6-9-18)22(30)28-11-13-29(14-12-28)23-20(15-26)27-21(31-23)10-7-16-3-1-2-4-19(16)25/h1-10H,11-14H2/b10-7+.
What are the key properties of 5-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[(E)-2-(2-chlorophenyl)ethenyl]-1,3-oxazole-4-carbonitrile?
5-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[(E)-2-(2-chlorophenyl)ethenyl]-1,3-oxazole-4-carbonitrile has a molecular weight of 453.33 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[(E)-2-(2-chlorophenyl)ethenyl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 16647355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).